Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment

Autores
Garcia, Javier; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The energy-variance-based optimization procedures have proven to be useful tools to describe N-electron spectra. However, the resulting wave functions usually present spin-contaminant contributions. The goal of this work is to reduce the spin contamination of the results arising from the unrestricted doubly occupied configuration interaction method in its energy variance minimization version [Alcoba et al., J. Chem. Phys. 160, 164107 (2024)]. We propose to incorporate the half-projection technique, which allows removing the spin components with even or odd spin quantum number of an approximate N-electron wave function, into the framework of the unrestricted doubly occupied configuration interaction treatment. This implementation can be carried out following several possible ways, whose results are analyzed in detail, in order to show the behavior of each procedure. Numerical determinations performed on selected strongly correlated N-electron systems, in ground and excited states, allow us to assess the most suitable procedure.
Fil: Garcia, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Massaccesi, Gustavo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas "Luis A. Santaló". Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Matemáticas "Luis A. Santaló"; Argentina
Materia
Configuration Interaction
Excited States
Electronic Configuration
Spin Contamination
Nivel de accesibilidad
acceso embargado
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/257626
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatmentGarcia, JavierAlcoba, Diego RicardoTorre, AliciaLain, LuisOña, Ofelia BeatrizMassaccesi, Gustavo ErnestoConfiguration InteractionExcited StatesElectronic ConfigurationSpin Contaminationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The energy-variance-based optimization procedures have proven to be useful tools to describe N-electron spectra. However, the resulting wave functions usually present spin-contaminant contributions. The goal of this work is to reduce the spin contamination of the results arising from the unrestricted doubly occupied configuration interaction method in its energy variance minimization version [Alcoba et al., J. Chem. Phys. 160, 164107 (2024)]. We propose to incorporate the half-projection technique, which allows removing the spin components with even or odd spin quantum number of an approximate N-electron wave function, into the framework of the unrestricted doubly occupied configuration interaction treatment. This implementation can be carried out following several possible ways, whose results are analyzed in detail, in order to show the behavior of each procedure. Numerical determinations performed on selected strongly correlated N-electron systems, in ground and excited states, allow us to assess the most suitable procedure.Fil: Garcia, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Massaccesi, Gustavo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas "Luis A. Santaló". Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Matemáticas "Luis A. Santaló"; ArgentinaAmerican Institute of Physics2024-12info:eu-repo/date/embargoEnd/2025-06-30info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/257626Garcia, Javier; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; et al.; Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment; American Institute of Physics; Journal of Chemical Physics; 161; 22; 12-2024; 1-240021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/jcp/article/161/22/224112/3325670/Variance-based-wave-function-optimization-withininfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0242174info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:30:55Zoai:ri.conicet.gov.ar:11336/257626instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:30:55.991CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
title Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
spellingShingle Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
Garcia, Javier
Configuration Interaction
Excited States
Electronic Configuration
Spin Contamination
title_short Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
title_full Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
title_fullStr Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
title_full_unstemmed Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
title_sort Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment
dc.creator.none.fl_str_mv Garcia, Javier
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author Garcia, Javier
author_facet Garcia, Javier
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author_role author
author2 Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Configuration Interaction
Excited States
Electronic Configuration
Spin Contamination
topic Configuration Interaction
Excited States
Electronic Configuration
Spin Contamination
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The energy-variance-based optimization procedures have proven to be useful tools to describe N-electron spectra. However, the resulting wave functions usually present spin-contaminant contributions. The goal of this work is to reduce the spin contamination of the results arising from the unrestricted doubly occupied configuration interaction method in its energy variance minimization version [Alcoba et al., J. Chem. Phys. 160, 164107 (2024)]. We propose to incorporate the half-projection technique, which allows removing the spin components with even or odd spin quantum number of an approximate N-electron wave function, into the framework of the unrestricted doubly occupied configuration interaction treatment. This implementation can be carried out following several possible ways, whose results are analyzed in detail, in order to show the behavior of each procedure. Numerical determinations performed on selected strongly correlated N-electron systems, in ground and excited states, allow us to assess the most suitable procedure.
Fil: Garcia, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Massaccesi, Gustavo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas "Luis A. Santaló". Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Matemáticas "Luis A. Santaló"; Argentina
description The energy-variance-based optimization procedures have proven to be useful tools to describe N-electron spectra. However, the resulting wave functions usually present spin-contaminant contributions. The goal of this work is to reduce the spin contamination of the results arising from the unrestricted doubly occupied configuration interaction method in its energy variance minimization version [Alcoba et al., J. Chem. Phys. 160, 164107 (2024)]. We propose to incorporate the half-projection technique, which allows removing the spin components with even or odd spin quantum number of an approximate N-electron wave function, into the framework of the unrestricted doubly occupied configuration interaction treatment. This implementation can be carried out following several possible ways, whose results are analyzed in detail, in order to show the behavior of each procedure. Numerical determinations performed on selected strongly correlated N-electron systems, in ground and excited states, allow us to assess the most suitable procedure.
publishDate 2024
dc.date.none.fl_str_mv 2024-12
info:eu-repo/date/embargoEnd/2025-06-30
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/257626
Garcia, Javier; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; et al.; Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment; American Institute of Physics; Journal of Chemical Physics; 161; 22; 12-2024; 1-24
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/257626
identifier_str_mv Garcia, Javier; Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; et al.; Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment; American Institute of Physics; Journal of Chemical Physics; 161; 22; 12-2024; 1-24
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/jcp/article/161/22/224112/3325670/Variance-based-wave-function-optimization-within
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0242174
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv embargoedAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.221938

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